2-[2-[3-fluoro-4-(4-methylcyclohepta-1,3,6-trien-1-yl)phenyl]ethyl]propane-1,3-diol

C19H23FO2 — CID 130320887

IUPAC2-[2-[3-fluoro-4-(4-methylcyclohepta-1,3,6-trien-1-yl)phenyl]ethyl]propane-1,3-diol
SMILESCC1=CC=C(c2ccc(CCC(CO)CO)cc2F)C=CC1
InChIInChI=1S/C19H23FO2/c1-14-3-2-4-17(9-5-14)18-10-8-15(11-19(18)20)6-7-16(12-21)13-22/h2,4-5,8-11,16,21-22H,3,6-7,12-13H2,1H3
InChIKeyQNLSPMCLQVAGIH-UHFFFAOYSA-N
MW302.39 g/mol
LogP3.65
Rot. Bonds6

About 2-[2-[3-fluoro-4-(4-methylcyclohepta-1,3,6-trien-1-yl)phenyl]ethyl]propane-1,3-diol

2-[2-[3-fluoro-4-(4-methylcyclohepta-1,3,6-trien-1-yl)phenyl]ethyl]propane-1,3-diol (PubChem CID 130320887) has the molecular formula C19H23FO2 and a molecular weight of 302.39 g/mol. Its IUPAC name is 2-[2-[3-fluoro-4-(4-methylcyclohepta-1,3,6-trien-1-yl)phenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[2-[3-fluoro-4-(4-methylcyclohepta-1,3,6-trien-1-yl)phenyl]ethyl]propane-1,3-diol
PubChem CID130320887
Molecular FormulaC19H23FO2
Molecular Weight302.39 g/mol
Exact Mass302.17
IUPAC Name2-[2-[3-fluoro-4-(4-methylcyclohepta-1,3,6-trien-1-yl)phenyl]ethyl]propane-1,3-diol
SMILESCC1=CC=C(c2ccc(CCC(CO)CO)cc2F)C=CC1
InChIInChI=1S/C19H23FO2/c1-14-3-2-4-17(9-5-14)18-10-8-15(11-19(18)20)6-7-16(12-21)13-22/h2,4-5,8-11,16,21-22H,3,6-7,12-13H2,1H3
InChIKeyQNLSPMCLQVAGIH-UHFFFAOYSA-N
XLogP3.65
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[2-[3-fluoro-4-(4-methylcyclohepta-1,3,6-trien-1-yl)phenyl]ethyl]propane-1,3-diol with MolForge

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Related Compounds

2-[2-[4-[2-fluoro-4-[2-(4-methylphenyl)ethyl]phenyl]-3-methylphenyl]ethyl]propane-1,3-diol
CID 130320969
2-[3-[3-ethyl-4-(2-fluoro-4-methylphenyl)phenyl]propyl]propane-1,3-diol
CID 118462992
2-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol
CID 130315848
2-[2-[3-ethyl-4-(2-fluorophenyl)phenyl]ethyl]propane-1,3-diol;2-[3-[3-ethyl-4-(2-fluorophenyl)phenyl]propyl]propane-1,3-diol
CID 145126384
2-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propane-1,3-diol
CID 83931756
2-[2-[4-(2-fluorophenyl)phenyl]ethyl]propane-1,3-diol
CID 145126379
[4-[2-[4-[2-ethyl-4-[4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-3-fluorophenyl]ethyl]phenyl] 2-methylprop-2-enoate
CID 135252213
2-[2-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-3-ethylphenyl]ethyl]propane-1,3-diol
CID 90245102
1-methyl-4-(4-methylphenyl)cyclohepta-1,3,5-triene
CID 123336258
1-(2,4-difluorophenyl)-N-methyl-3-(4-methylphenyl)propan-1-amine
CID 105143608
2-[2-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]ethyl]propane-1,3-diol
CID 83934685
2-[2-(3-propan-2-yl-4-propoxyphenyl)ethyl]propane-1,3-diol
CID 83935115

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-fluoro-4-(4-methylcyclohepta-1,3,6-trien-1-yl)phenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-[2-[3-fluoro-4-(4-methylcyclohepta-1,3,6-trien-1-yl)phenyl]ethyl]propane-1,3-diol (CID 130320887) is 2-[2-[3-fluoro-4-(4-methylcyclohepta-1,3,6-trien-1-yl)phenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-[2-[3-fluoro-4-(4-methylcyclohepta-1,3,6-trien-1-yl)phenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-[2-[3-fluoro-4-(4-methylcyclohepta-1,3,6-trien-1-yl)phenyl]ethyl]propane-1,3-diol is CC1=CC=C(c2ccc(CCC(CO)CO)cc2F)C=CC1.
What is the InChIKey of 2-[2-[3-fluoro-4-(4-methylcyclohepta-1,3,6-trien-1-yl)phenyl]ethyl]propane-1,3-diol?
The InChIKey is QNLSPMCLQVAGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FO2/c1-14-3-2-4-17(9-5-14)18-10-8-15(11-19(18)20)6-7-16(12-21)13-22/h2,4-5,8-11,16,21-22H,3,6-7,12-13H2,1H3.
What are the key properties of 2-[2-[3-fluoro-4-(4-methylcyclohepta-1,3,6-trien-1-yl)phenyl]ethyl]propane-1,3-diol?
2-[2-[3-fluoro-4-(4-methylcyclohepta-1,3,6-trien-1-yl)phenyl]ethyl]propane-1,3-diol has a molecular weight of 302.39 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-fluoro-4-(4-methylcyclohepta-1,3,6-trien-1-yl)phenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 130320887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).